(2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid

C25H23NO12S — CID 10281185

About (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (PubChem CID 10281185) has the molecular formula C25H23NO12S and a molecular weight of 561.52 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
• PubChem CID: 10281185
• Molecular Formula: C25H23NO12S
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.09
• IUPAC Name: (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
• SMILES: N[C@@H](CS[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C25H23NO12S/c26-12(24(34)35)8-39-23-19-15(30)6-11(27)7-18(19)37-21(9-1-2-13(28)14(29)3-9)22(23)38-25(36)10-4-16(31)20(33)17(32)5-10/h1-7,12,21-23,27-33H,8,26H2,(H,34,35)/t12-,21+,22-,23+/m0/s1
• InChIKey: YKLVKCXDQAHMOC-AHAFEXODSA-N
• XLogP: 2.17
• TPSA: 240.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (CID 10281185) is (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is N[C@@H](CS[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The InChIKey is YKLVKCXDQAHMOC-AHAFEXODSA-N. The full InChI is InChI=1S/C25H23NO12S/c26-12(24(34)35)8-39-23-19-15(30)6-11(27)7-18(19)37-21(9-1-2-13(28)14(29)3-9)22(23)38-25(36)10-4-16(31)20(33)17(32)5-10/h1-7,12,21-23,27-33H,8,26H2,(H,34,35)/t12-,21+,22-,23+/m0/s1.

What are the key properties of (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

(2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid has a molecular weight of 561.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 10281185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).